This article is part of the supplement: 4th German Conference on Chemoinformatics: 22. CIC-Workshop .

Poster presentation

PocketGraph: graph representation of binding site volumes

M Weisel, J Kriegl and G Schneider

Johann Wolfgang Goethe-University, Beilstein Endowed Chair for Cheminformatics, Siesmayerstraße 70, D-60323 Frankfurt/Main, Germany

corresponding author email

from 4th German Conference on Chemoinformatics
Goslar, Germany. 9–11 November 2008

Chemistry Central Journal 2009, 3(Suppl 1):P66doi:10.1186/1752-153X-3-S1-P66

Published:	5 June 2009

First paragraph (this article has no abstract)

The representation of small molecules as molecular graphs [1] is a common technique in various fields of cheminformatics. This approach employs abstract descriptions of topology and properties for rapid analyses and comparison. Receptor-based methods in contrast mostly depend on more complex representations impeding simplified analysis and limiting the possibilities of property assignment. In this study we demonstrate that ligand-based methods can be applied to receptor-derived binding site analysis.